[4-[(5,7-diaminopyrazolo[4,5-d]pyrimidin-1-yl)methyl]-3-methoxyphenyl]-(6-methyl-2,6-diazaspiro[3.3]heptan-2-yl)methanone

C20H24N8O2 — CID 156812783

IUPAC[4-[(5,7-diaminopyrazolo[4,5-d]pyrimidin-1-yl)methyl]-3-methoxyphenyl]-(6-methyl-2,6-diazaspiro[3.3]heptan-2-yl)methanone
SMILESCOc1cc(C(=O)N2CC3(CN(C)C3)C2)ccc1Cn1ncc2nc(N)nc(N)c21
InChIInChI=1S/C20H24N8O2/c1-26-8-20(9-26)10-27(11-20)18(29)12-3-4-13(15(5-12)30-2)7-28-16-14(6-23-28)24-19(22)25-17(16)21/h3-6H,7-11H2,1-2H3,(H4,21,22,24,25)
InChIKeyLMVDGQDXEWADFS-UHFFFAOYSA-N
MW408.47 g/mol
LogP0.44
Rot. Bonds4

About [4-[(5,7-diaminopyrazolo[4,5-d]pyrimidin-1-yl)methyl]-3-methoxyphenyl]-(6-methyl-2,6-diazaspiro[3.3]heptan-2-yl)methanone

[4-[(5,7-diaminopyrazolo[4,5-d]pyrimidin-1-yl)methyl]-3-methoxyphenyl]-(6-methyl-2,6-diazaspiro[3.3]heptan-2-yl)methanone (PubChem CID 156812783) has the molecular formula C20H24N8O2 and a molecular weight of 408.47 g/mol. Its IUPAC name is [4-[(5,7-diaminopyrazolo[4,5-d]pyrimidin-1-yl)methyl]-3-methoxyphenyl]-(6-methyl-2,6-diazaspiro[3.3]heptan-2-yl)methanone.

Molecular Properties

Compound Name[4-[(5,7-diaminopyrazolo[4,5-d]pyrimidin-1-yl)methyl]-3-methoxyphenyl]-(6-methyl-2,6-diazaspiro[3.3]heptan-2-yl)methanone
PubChem CID156812783
Molecular FormulaC20H24N8O2
Molecular Weight408.47 g/mol
Exact Mass408.20
IUPAC Name[4-[(5,7-diaminopyrazolo[4,5-d]pyrimidin-1-yl)methyl]-3-methoxyphenyl]-(6-methyl-2,6-diazaspiro[3.3]heptan-2-yl)methanone
SMILESCOc1cc(C(=O)N2CC3(CN(C)C3)C2)ccc1Cn1ncc2nc(N)nc(N)c21
InChIInChI=1S/C20H24N8O2/c1-26-8-20(9-26)10-27(11-20)18(29)12-3-4-13(15(5-12)30-2)7-28-16-14(6-23-28)24-19(22)25-17(16)21/h3-6H,7-11H2,1-2H3,(H4,21,22,24,25)
InChIKeyLMVDGQDXEWADFS-UHFFFAOYSA-N
XLogP0.44
TPSA128.42 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.47
LogP ≤ 50.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze [4-[(5,7-diaminopyrazolo[4,5-d]pyrimidin-1-yl)methyl]-3-methoxyphenyl]-(6-methyl-2,6-diazaspiro[3.3]heptan-2-yl)methanone with MolForge

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Related Compounds

[4-[(5,7-diaminopyrazolo[4,5-d]pyrimidin-1-yl)methyl]-3-methoxyphenyl]-[6-(2-hydroxyethyl)-2,6-diazaspiro[3.3]heptan-2-yl]methanone
CID 156812914
[4-[[5-amino-7-(butylamino)pyrazolo[4,5-d]pyrimidin-1-yl]methyl]-3-methoxyphenyl]-(4-hydroxypiperidin-1-yl)methanone
CID 170158356
4-[[5-amino-7-(spiro[2.3]hexan-5-ylmethylamino)pyrazolo[4,5-d]pyrimidin-1-yl]methyl]-3-methoxy-N-(1-methylpyrrolidin-3-yl)benzamide
CID 156812836
1-[[2-methoxy-4-[[(4-methyloxan-4-yl)amino]methyl]phenyl]methyl]pyrazolo[4,5-d]pyrimidine-5,7-diamine
CID 146328691
[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[4-[[5-amino-7-[[(3S)-1-hydroxyhexan-3-yl]amino]pyrazolo[4,5-d]pyrimidin-1-yl]methyl]-3-methoxyphenyl]methanone
CID 166686492
4-[4-[[5-amino-7-[(5-methyl-1,2-oxazol-3-yl)methylamino]pyrazolo[4,5-d]pyrimidin-1-yl]methyl]-3-methoxybenzoyl]piperazin-2-one
CID 170171493
2-amino-6-[[4-[4-(2-hydroxyethyl)piperazine-1-carbonyl]-2-methoxyphenyl]methyl]-4-[[(2S)-pentan-2-yl]amino]pyrimido[4,5-d]pyridazin-5-one
CID 169192967
(3,3-difluoroazetidin-1-yl)-(4-ethyl-3-methoxyphenyl)methanone
CID 166828507
(4-amino-3-methoxyphenyl)-(2-methyl-2,7-diazaspiro[3.5]nonan-7-yl)methanone
CID 118286378
[(3aS,6aR)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[4-[[5-amino-3-methyl-7-(spiro[2.3]hexan-5-ylmethylamino)pyrazolo[4,5-d]pyrimidin-1-yl]methyl]-3-methoxyphenyl]methanone
CID 156812845
hexan-1-ol;1-[[2-methoxy-4-[[[(2R)-oxolan-2-yl]methylamino]methyl]phenyl]methyl]pyrazolo[4,5-d]pyrimidine-5,7-diamine
CID 156813267
2-[2-[[4-[[5-amino-7-(butylamino)pyrazolo[4,5-d]pyrimidin-1-yl]methyl]-3-methoxyphenyl]methyl]-2,7-diazaspiro[4.4]nonan-7-yl]ethanol
CID 156812764

Frequently Asked Questions

What is the IUPAC name of [4-[(5,7-diaminopyrazolo[4,5-d]pyrimidin-1-yl)methyl]-3-methoxyphenyl]-(6-methyl-2,6-diazaspiro[3.3]heptan-2-yl)methanone?
The IUPAC name of [4-[(5,7-diaminopyrazolo[4,5-d]pyrimidin-1-yl)methyl]-3-methoxyphenyl]-(6-methyl-2,6-diazaspiro[3.3]heptan-2-yl)methanone (CID 156812783) is [4-[(5,7-diaminopyrazolo[4,5-d]pyrimidin-1-yl)methyl]-3-methoxyphenyl]-(6-methyl-2,6-diazaspiro[3.3]heptan-2-yl)methanone.
What is the SMILES notation for [4-[(5,7-diaminopyrazolo[4,5-d]pyrimidin-1-yl)methyl]-3-methoxyphenyl]-(6-methyl-2,6-diazaspiro[3.3]heptan-2-yl)methanone?
The canonical SMILES for [4-[(5,7-diaminopyrazolo[4,5-d]pyrimidin-1-yl)methyl]-3-methoxyphenyl]-(6-methyl-2,6-diazaspiro[3.3]heptan-2-yl)methanone is COc1cc(C(=O)N2CC3(CN(C)C3)C2)ccc1Cn1ncc2nc(N)nc(N)c21.
What is the InChIKey of [4-[(5,7-diaminopyrazolo[4,5-d]pyrimidin-1-yl)methyl]-3-methoxyphenyl]-(6-methyl-2,6-diazaspiro[3.3]heptan-2-yl)methanone?
The InChIKey is LMVDGQDXEWADFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N8O2/c1-26-8-20(9-26)10-27(11-20)18(29)12-3-4-13(15(5-12)30-2)7-28-16-14(6-23-28)24-19(22)25-17(16)21/h3-6H,7-11H2,1-2H3,(H4,21,22,24,25).
What are the key properties of [4-[(5,7-diaminopyrazolo[4,5-d]pyrimidin-1-yl)methyl]-3-methoxyphenyl]-(6-methyl-2,6-diazaspiro[3.3]heptan-2-yl)methanone?
[4-[(5,7-diaminopyrazolo[4,5-d]pyrimidin-1-yl)methyl]-3-methoxyphenyl]-(6-methyl-2,6-diazaspiro[3.3]heptan-2-yl)methanone has a molecular weight of 408.47 g/mol, XLogP of 0.44, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(5,7-diaminopyrazolo[4,5-d]pyrimidin-1-yl)methyl]-3-methoxyphenyl]-(6-methyl-2,6-diazaspiro[3.3]heptan-2-yl)methanone is sourced from PubChem (CID 156812783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).